4-tert-Butylbenzoic acid

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  • Identifiers

    CAS number
    98-73-7

    Molecular formula
    C11H14O2

    SMILES
    CC(C)(C)C1=CC=C(C=C1)C(=O)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Balsamic 46.73%
    Herbal 44.08%
    Phenolic 40.88%
    Spicy 40.77%
    Woody 38.41%
    Dry 37.26%
    Animal 36.06%
    Fatty 31.81%
    Sweet 30.25%
    Floral 30.01%

     

    Flavor
    Woody 47.13%
    Herbal 42.55%
    Phenolic 41.01%
    Spicy 26.45%
    Camphor 25.07%
    Spice 23.74%
    Sweet 23.62%
    Musty 23.54%
    Mild 23.32%
    Medicinal 23.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.35 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Melting point expt.

    • 164.5-165.5 °C

    Flash point

    • 138.94 ˚C est.
    • 158 °C

    Solubility expt.

    • INSOL IN WATER; VERY SOL IN ALCOHOL & BENZENE

  • Synonyms

    • 4-tert-Butylbenzoic acid
    • 98-73-7
    • P-TERT-BUTYLBENZOIC ACID
    • TBBA
    • Benzoic acid, 4-(1,1-dimethylethyl)-
    • 4-t-butylbenzoic acid
    • Benzoic acid, p-tert-butyl-
    • Benzoic acid, 4-tert-butyl-
    • 43Z7T3VN0R
    • DTXSID0040703
    • NSC-4802
    • DTXCID8020703
    • RefChem:100513
    • 202-696-3
    • 4-(tert-butyl)benzoic acid
    • 4-tert-Butyl-benzoic acid
    • p-t-Butylbenzoic acid
    • MFCD00002563
    • NSC 4802
    • 4-(1,1-dimethylethyl)benzoic acid
    • Kyselina p-terc.butylbenzoova
    • 4-~{tert}-butylbenzoic acid
    • CHEMBL93746
    • 4-?tert-?Butylbenzoic Acid
    • HSDB 5321
    • EINECS 202-696-3
    • 4-(tert-Butyl)benzoicacid
    • Kyselina p-terc.butylbenzoova [Czech]
    • BRN 0607545
    • UNII-43Z7T3VN0R
    • AI3-28522
    • CCRIS 9443
    • 4-t-butylbenzoate
    • 5R0
    • 4-tert-butylbenzoate
    • Mesalazine Impurity 3
    • p-t-butyl benzoic acid
    • p-sec-Butylbenzoic acid
    • 4-t-butyl benzoic acid
    • 4-tert -butylbenzoic acid
    • 4-tert-butyl benzoic acid
    • p-(t-butyl)-benzoic acid
    • benzoic acid, 4-t-butyl-
    • EC 202-696-3
    • 4-tertiary-butylbenzoic acid
    • SCHEMBL36693
    • 4-(tert-butyl)-benzoic acid
    • 4-09-00-01884 (Beilstein Handbook Reference)
    • BIDD:ER0699
    • SCHEMBL501788
    • Benzoic acid,1-dimethylethyl)-
    • 4-tert-Butylbenzoic acid, 99%
    • CHEBI:34443
    • MSK2742
    • NSC4802
    • BENZOIC ACID,4-TERT.BUTYL
    • 4-(1,1-dimethylethyl)benzoicacid
    • Tox21_301337
    • BDBM50405320
    • MSK2742-100M
    • SBB040518
    • STK724072
    • AKOS000160810
    • BS-3966
    • CS-W017327
    • EBC-612687
    • FB00911
    • WLN: QVR XX1 & 1 & 1
    • CAS-98-73-7
    • P-TERT-BUTYLBENZOIC ACID [HSDB]
    • P-TERT-BUTYLPHENYLCARBOXYLIC ACID
    • NCGC00164066-01
    • NCGC00255598-01
    • AC-10999
    • SY002549
    • B0717
    • NS00006736
    • ST50213867
    • EN300-19304
    • D77809
    • F078571
    • Q2823226
    • 4-tert-Butylbenzoic acid Solution in Methanol, 100ug/mL
    • F2191-0110
    • Z104473486
    • InChI=1/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13
    • 98-73-7

  • Applications

    4-tert-Butylbenzoic acid (CAS 98-73-7) is primarily used as an organic synthesis intermediate. It provides a para-substituted aryl building block for forming amides, esters, and other derivatives employed in pharmaceutical and agrochemical development. It also serves as a precursor for dye and pigment chemistries and for specialty polymers and coatings, where it can be advanced into larger molecules via further functional-group transformations. In fragrance chemistry, it may be used as a building block or intermediate for aroma-related compounds, and its bulky para-tert-butyl group can influence solubility and formulation processing. Use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 308.89
    methanol 283.03
    isopropanol 248.63
    water 1.58
    ethyl acetate 210.58
    n-propanol 276.37
    acetone 251.35
    n-butanol 234.05
    acetonitrile 109.97
    DMF 673.4
    toluene 73.81
    isobutanol 179.84
    1,4-dioxane 201.65
    methyl acetate 202.24
    THF 582.93
    2-butanone 288.37
    n-pentanol 166.28
    sec-butanol 253.96
    n-hexane 41.09
    ethylene glycol 75.99
    NMP 846.72
    cyclohexane 14.9
    DMSO 517.97
    n-butyl acetate 169.46
    n-octanol 84.14
    chloroform 270.19
    n-propyl acetate 131.19
    acetic acid 144.76
    dichloromethane 220.52
    cyclohexanone 252.07
    propylene glycol 148.67
    isopropyl acetate 154.06
    DMAc 624.51
    2-ethoxyethanol 263.65
    isopentanol 191.97
    n-heptane 13.26
    ethyl formate 106.72
    1,2-dichloroethane 232.1
    n-hexanol 199.71
    2-methoxyethanol 401.16
    isobutyl acetate 67.59
    tetrachloromethane 53.62
    n-pentyl acetate 87.12
    transcutol 825.95
    n-heptanol 86.64
    ethylbenzene 62.14
    MIBK 163.68
    2-propoxyethanol 334.34
    tert-butanol 298.8
    MTBE 271.32
    2-butoxyethanol 164.32
    propionic acid 194.8
    o-xylene 66.56
    formic acid 142.0
    diethyl ether 262.46
    m-xylene 76.93
    p-xylene 59.02
    chlorobenzene 102.83
    dimethyl carbonate 145.22
    n-octane 3.9
    formamide 288.77
    cyclopentanone 469.43
    2-pentanone 283.67
    anisole 177.76
    cyclopentyl methyl ether 337.01
    gamma-butyrolactone 482.15
    1-methoxy-2-propanol 397.26
    pyridine 206.55
    3-pentanone 226.11
    furfural 334.56
    n-dodecane 1.8
    diethylene glycol 227.53
    diisopropyl ether 89.46
    tert-amyl alcohol 319.36
    acetylacetone 216.8
    n-hexadecane 2.15
    acetophenone 167.76
    methyl propionate 272.89
    isopentyl acetate 148.71
    trichloroethylene 426.02
    n-nonanol 70.9
    cyclohexanol 145.29
    benzyl alcohol 132.3
    2-ethylhexanol 99.94
    isooctanol 64.83
    dipropyl ether 115.48
    1,2-dichlorobenzene 120.69
    ethyl lactate 106.81
    propylene carbonate 223.11
    n-methylformamide 385.58
    2-pentanol 203.76
    n-pentane 29.5
    1-propoxy-2-propanol 249.4
    1-methoxy-2-propyl acetate 247.87
    2-(2-methoxypropoxy) propanol 183.8
    mesitylene 50.12
    ε-caprolactone 267.0
    p-cymene 41.4
    epichlorohydrin 511.44
    1,1,1-trichloroethane 176.88
    2-aminoethanol 194.87
    morpholine-4-carbaldehyde 502.17
    sulfolane 659.38
    2,2,4-trimethylpentane 19.29
    2-methyltetrahydrofuran 412.41
    n-hexyl acetate 148.68
    isooctane 13.1
    2-(2-butoxyethoxy)ethanol 253.27
    sec-butyl acetate 106.18
    tert-butyl acetate 219.7
    decalin 14.84
    glycerin 169.95
    diglyme 393.41
    acrylic acid 164.92
    isopropyl myristate 41.34
    n-butyric acid 199.36
    acetyl acetate 93.92
    di(2-ethylhexyl) phthalate 50.1
    ethyl propionate 150.97
    nitromethane 305.65
    1,2-diethoxyethane 169.5
    benzonitrile 87.86
    trioctyl phosphate 38.04
    1-bromopropane 140.63
    gamma-valerolactone 434.5
    n-decanol 45.58
    triethyl phosphate 66.91
    4-methyl-2-pentanol 116.16
    propionitrile 128.09
    vinylene carbonate 155.41
    1,1,2-trichlorotrifluoroethane 380.98
    DMS 152.97
    cumene 49.6
    2-octanol 53.57
    2-hexanone 162.75
    octyl acetate 61.37
    limonene 59.37
    1,2-dimethoxyethane 289.27
    ethyl orthosilicate 67.25
    tributyl phosphate 50.73
    diacetone alcohol 289.58
    N,N-dimethylaniline 154.17
    acrylonitrile 162.83
    aniline 154.19
    1,3-propanediol 208.48
    bromobenzene 86.03
    dibromomethane 161.76
    1,1,2,2-tetrachloroethane 393.7
    2-methyl-cyclohexyl acetate 101.15
    tetrabutyl urea 71.01
    diisobutyl methanol 54.16
    2-phenylethanol 153.1
    styrene 67.05
    dioctyl adipate 68.74
    dimethyl sulfate 289.0
    ethyl butyrate 122.54
    methyl lactate 190.29
    butyl lactate 112.48
    diethyl carbonate 75.18
    propanediol butyl ether 188.0
    triethyl orthoformate 90.87
    p-tert-butyltoluene 46.03
    methyl 4-tert-butylbenzoate 139.66
    morpholine 386.28
    tert-butylamine 190.61
    n-dodecanol 27.94
    dimethoxymethane 396.81
    ethylene carbonate 121.84
    cyrene 199.82
    2-ethoxyethyl acetate 145.77
    2-ethylhexyl acetate 119.22
    1,2,4-trichlorobenzene 159.96
    4-methylpyridine 230.01
    dibutyl ether 70.8
    2,6-dimethyl-4-heptanol 54.16
    DEF 346.87
    dimethyl isosorbide 302.5
    tetrachloroethylene 241.1
    eugenol 136.41
    triacetin 135.49
    span 80 137.79
    1,4-butanediol 91.53
    1,1-dichloroethane 197.32
    2-methyl-1-pentanol 152.68
    methyl formate 202.01
    2-methyl-1-butanol 210.7
    n-decane 4.5
    butyronitrile 120.82
    3,7-dimethyl-1-octanol 79.14
    1-chlorooctane 35.66
    1-chlorotetradecane 8.63
    n-nonane 4.59
    undecane 2.72
    tert-butylcyclohexane 18.93
    cyclooctane 7.81
    cyclopentanol 200.61
    tetrahydropyran 242.35
    tert-amyl methyl ether 261.81
    2,5,8-trioxanonane 243.54
    1-hexene 106.4
    2-isopropoxyethanol 182.67
    2,2,2-trifluoroethanol 88.51
    methyl butyrate 172.56

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction